1,3-dithian-2-one

C4H6OS2 — CID 571473

IUPAC1,3-dithian-2-one
SMILESO=C1SCCCS1
InChIInChI=1S/C4H6OS2/c5-4-6-2-1-3-7-4/h1-3H2
InChIKeyIJGQKVYZXRBBMV-UHFFFAOYSA-N
MW134.22 g/mol
LogP1.98
Rot. Bonds

About 1,3-dithian-2-one

1,3-dithian-2-one (PubChem CID 571473) has the molecular formula C4H6OS2 and a molecular weight of 134.22 g/mol. Its IUPAC name is 1,3-dithian-2-one.

Molecular Properties

Compound Name1,3-dithian-2-one
PubChem CID571473
Molecular FormulaC4H6OS2
Molecular Weight134.22 g/mol
Exact Mass133.99
IUPAC Name1,3-dithian-2-one
SMILESO=C1SCCCS1
InChIInChI=1S/C4H6OS2/c5-4-6-2-1-3-7-4/h1-3H2
InChIKeyIJGQKVYZXRBBMV-UHFFFAOYSA-N
XLogP1.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.22
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dithian-2-one?
The IUPAC name of 1,3-dithian-2-one (CID 571473) is 1,3-dithian-2-one.
What is the SMILES notation for 1,3-dithian-2-one?
The canonical SMILES for 1,3-dithian-2-one is O=C1SCCCS1.
What is the InChIKey of 1,3-dithian-2-one?
The InChIKey is IJGQKVYZXRBBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6OS2/c5-4-6-2-1-3-7-4/h1-3H2.
What are the key properties of 1,3-dithian-2-one?
1,3-dithian-2-one has a molecular weight of 134.22 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithian-2-one is sourced from PubChem (CID 571473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).